--- trunk/src/integrators/NVT.cpp 2006/05/17 19:54:27 962 +++ trunk/src/integrators/NVT.cpp 2006/05/17 21:51:42 963 @@ -92,17 +92,17 @@ namespace oopse { StuntDouble* integrableObject; Vector3d Tb; Vector3d ji; - double mass; + RealType mass; Vector3d vel; Vector3d pos; Vector3d frc; - double chi = currentSnapshot_->getChi(); - double integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); + RealType chi = currentSnapshot_->getChi(); + RealType integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); // We need the temperature at time = t for the chi update below: - double instTemp = thermo.getTemperature(); + RealType instTemp = thermo.getTemperature(); for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL; @@ -167,15 +167,15 @@ namespace oopse { Vector3d ji; Vector3d vel; Vector3d frc; - double mass; - double instTemp; + RealType mass; + RealType instTemp; int index; // Set things up for the iteration: - double chi = currentSnapshot_->getChi(); - double oldChi = chi; - double prevChi; - double integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); + RealType chi = currentSnapshot_->getChi(); + RealType oldChi = chi; + RealType prevChi; + RealType integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); index = 0; for (mol = info_->beginMolecule(i); mol != NULL; mol = info_->nextMolecule(i)) { @@ -253,15 +253,15 @@ namespace oopse { currentSnapshot_->setIntegralOfChiDt(0.0); } - double NVT::calcConservedQuantity() { + RealType NVT::calcConservedQuantity() { - double chi = currentSnapshot_->getChi(); - double integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); - double conservedQuantity; - double fkBT; - double Energy; - double thermostat_kinetic; - double thermostat_potential; + RealType chi = currentSnapshot_->getChi(); + RealType integralOfChidt = currentSnapshot_->getIntegralOfChiDt(); + RealType conservedQuantity; + RealType fkBT; + RealType Energy; + RealType thermostat_kinetic; + RealType thermostat_potential; fkBT = info_->getNdf() *OOPSEConstant::kB *targetTemp_;